CID 135955738

Schembl13712298

Structural Information

Molecular Formula
C22H19FIN3O4S
SMILES
C1C[C@@H]2[C@H](C1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)I)CC5=CC=C(C=C5)F
InChI
InChI=1S/C22H19FIN3O4S/c23-13-6-4-12(5-7-13)11-27-17-3-1-2-15(17)20(28)19(22(27)29)21-25-16-9-8-14(24)10-18(16)32(30,31)26-21/h4-10,15,17,28H,1-3,11H2,(H,25,26)/t15-,17+/m1/s1
InChIKey
PFTLOZOBKNCAKE-WBVHZDCISA-N
Compound name
(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

567.0125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.01978 201.4
[M+Na]+ 590.00172 204.2
[M-H]- 566.00522 198.0
[M+NH4]+ 585.04632 206.4
[M+K]+ 605.97566 202.2
[M+H-H2O]+ 550.00976 188.3
[M+HCOO]- 612.01070 203.0
[M+CH3COO]- 626.02635 204.7
[M+Na-2H]- 587.98717 189.7
[M]+ 567.01195 197.7
[M]- 567.01305 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe